tert-butyl 3-[[6-bromo-5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate

C15H20BrF3N4O2 — CID 166885100

IUPACtert-butyl 3-[[6-bromo-5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2cnc(C(F)(F)F)c(Br)n2)C1
InChIInChI=1S/C15H20BrF3N4O2/c1-14(2,3)25-13(24)23-6-4-5-9(8-23)21-10-7-20-11(12(16)22-10)15(17,18)19/h7,9H,4-6,8H2,1-3H3,(H,21,22)
InChIKeyNPUAHIWBCDVNCN-UHFFFAOYSA-N
MW425.25 g/mol
LogP4.07
Rot. Bonds2

About tert-butyl 3-[[6-bromo-5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[6-bromo-5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 166885100) has the molecular formula C15H20BrF3N4O2 and a molecular weight of 425.25 g/mol. Its IUPAC name is tert-butyl 3-[[6-bromo-5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-bromo-5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate
PubChem CID166885100
Molecular FormulaC15H20BrF3N4O2
Molecular Weight425.25 g/mol
Exact Mass424.07
IUPAC Nametert-butyl 3-[[6-bromo-5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2cnc(C(F)(F)F)c(Br)n2)C1
InChIInChI=1S/C15H20BrF3N4O2/c1-14(2,3)25-13(24)23-6-4-5-9(8-23)21-10-7-20-11(12(16)22-10)15(17,18)19/h7,9H,4-6,8H2,1-3H3,(H,21,22)
InChIKeyNPUAHIWBCDVNCN-UHFFFAOYSA-N
XLogP4.07
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.25
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 170694011
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629441
tert-butyl 3-[[5-(hydroxymethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 150009330
tert-butyl 3-[(5-bromo-3-pyridinyl)amino]piperidine-1-carboxylate
CID 67958593
tert-butyl 3-[(5-methylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 175109329
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl (3S)-3-[(4-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 26385053
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
tert-butyl 3-(4-bromo-3,5-dimethylanilino)piperidine-1-carboxylate
CID 107572267
tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
CID 103625864
tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 51064077
tert-butyl (3R)-3-[(3,5-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933973

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-bromo-5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-bromo-5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate (CID 166885100) is tert-butyl 3-[[6-bromo-5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-bromo-5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-bromo-5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2cnc(C(F)(F)F)c(Br)n2)C1.
What is the InChIKey of tert-butyl 3-[[6-bromo-5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is NPUAHIWBCDVNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF3N4O2/c1-14(2,3)25-13(24)23-6-4-5-9(8-23)21-10-7-20-11(12(16)22-10)15(17,18)19/h7,9H,4-6,8H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl 3-[[6-bromo-5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[6-bromo-5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 425.25 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-bromo-5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 166885100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).